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PUBCHEM-ZINC06119255

 MMsINC code: MMs03548220
Type: Ionized
Formula: C11H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CO
InChI:   InChI=1/C11H13N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-4,6,8-9,11,16-18H,1-2H2/q-1/t6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.248 g/mol  logS: -0.926  SlogP: -1.2698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688618  Sterimol/B1: 2.19475  Sterimol/B2: 2.46609  Sterimol/B3: 4.55738
  Sterimol/B4: 6.38749  Sterimol/L: 13.6412 
 
 Surface and Volume Properties
  Accessible surface: 463.952  Positive charged surface: 316.589  Negative charged surface: 147.363  Volume: 233.125
  Hydrophobic surface: 199.694  Hydrophilic surface: 264.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03548219
PUBCHEM-ZINC06119255